N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide

C24H23N3O6S2 — CID 4954628

IUPACN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C24H23N3O6S2/c1-17(28)27-35(30,31)20-13-11-18(12-14-20)25-24(34)26-23(29)21-9-5-6-10-22(21)33-16-15-32-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,27,28)(H2,25,26,29,34)
InChIKeyXUXLRTVFXXDXGB-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.10
Rot. Bonds9

About N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 4954628) has the molecular formula C24H23N3O6S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID4954628
Molecular FormulaC24H23N3O6S2
Molecular Weight513.60 g/mol
Exact Mass513.10
IUPAC NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C24H23N3O6S2/c1-17(28)27-35(30,31)20-13-11-18(12-14-20)25-24(34)26-23(29)21-9-5-6-10-22(21)33-16-15-32-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,27,28)(H2,25,26,29,34)
InChIKeyXUXLRTVFXXDXGB-UHFFFAOYSA-N
XLogP3.10
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954540
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954562
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4954618
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954653
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
2-(2-ethoxyethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17122956

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (CID 4954628) is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is XUXLRTVFXXDXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S2/c1-17(28)27-35(30,31)20-13-11-18(12-14-20)25-24(34)26-23(29)21-9-5-6-10-22(21)33-16-15-32-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,27,28)(H2,25,26,29,34).
What are the key properties of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide has a molecular weight of 513.60 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4954628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).